N-({N'-[1-(3-bromophenyl)ethylidene]hydrazinecarbonyl}(4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzamide

• ChemBase ID: 154918
• Molecular Formular: C25H20BrN5O3
• Molecular Mass: 518.362
• Monoisotopic Mass: 517.07495153
• SMILES: C/C(=N\NC(=O)C(c1c2ccccc2c(=O)[nH]n1)NC(=O)c1ccccc1)/c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)/C(=N/NC(=O)C(c1n[nH]c(=O)c2c1cccc2)NC(=O)c1ccccc1)/C
• InChI: InChI=1S/C25H20BrN5O3/c1-15(17-10-7-11-18(26)14-17)28-31-25(34)22(27-23(32)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(33)30-29-21/h2-14,22H,1H3,(H,27,32)(H,30,33)(H,31,34)
• InChIKey: UCUHFWIFSHROPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({N'-[1-(3-bromophenyl)ethylidene]hydrazinecarbonyl}(4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzamide
• IUPAC Traditional name: N-({N'-[1-(3-bromophenyl)ethylidene]hydrazinecarbonyl}(4-oxo-3H-phthalazin-1-yl)methyl)benzamide
• Synonyms: AC-55541

Database IDs

• MDL Number: MFCD00327460
• PubChem SID: 162249056
• PubChem CID: 9589606

CALCULATED PROPERTIES

• Acid pKa: 10.895861
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5244343
• LogD (pH = 7.4): 3.5243242
• Log P: 3.5244472
• Molar Refractivity: 131.8133 cm^3
• Polarizability: 49.085316 Å^3
• Polar Surface Area: 112.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL
• Apperance: powder

Safety Information

• German water hazard class: 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C25H20BrN5O3